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- Title
First-Principles Calculations of Formation Pathways for Ce<sub>2</sub>Si<sub>2</sub>O<sub>7</sub> Oxide Particles at High Temperatures.
- Authors
He, Mei; Li, Yutang; Zeng, Junjie; Wang, Linzhu; Chen, Chaoyi; Li, Junqi; Li, Xiang
- Abstract
Fine-sized oxide particles are often used to improve the mechanical properties and service life of materials. Particularly, rare earth-silicate particles have high deformability and promising applications in metallic materials and ceramic coatings. To study the formation of rare earth-silicate particles and control their physical characteristics, we apply first-principles calculations and investigate the nucleation mechanism of Ce2Si2O7 particles at the atomic scale. The estimated thermodynamic properties of (Ce2Si2O7)n (n = 1 – 4) agree reasonably well with the experimental data, indicating that the first-principles calculation is reliable. Furthermore, the potential of a preformed nuclear phase for Ce2Si2O7 particles is thermodynamically demonstrated. Four formation pathways of Ce2Si2O7 particles are proposed and discussed. Based on thermodynamic principles, the most probable formation pathway is [Ce]+[Si]+[O]→(Ce2Si2O7)n→Ce2Si2O7(s), and another formation pathway is considered the least likely, (SiO2)n+(Ce2O3)n→(Ce2Si2O7)n→Ce2Si2O7(s).
- Subjects
THERMODYNAMICS; HIGH temperatures; CERAMIC coating; CERAMIC materials; SERVICE life; CERIUM oxides; RARE earth oxides
- Publication
Metallurgical & Materials Transactions. Part B, 2024, Vol 55, Issue 3, p1277
- ISSN
1073-5615
- Publication type
Article
- DOI
10.1007/s11663-024-03021-5